N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide

C26H23N5O2S — CID 4155718

IUPACN-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C26H23N5O2S/c1-3-22(25(32)27-18-12-9-13-19(16-18)33-2)34-26-28-21-15-8-7-14-20(21)24-29-23(30-31(24)26)17-10-5-4-6-11-17/h4-16,22H,3H2,1-2H3,(H,27,32)
InChIKeyTYTCOPQPDHNEBX-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.46
Rot. Bonds7

About N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide

N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide (PubChem CID 4155718) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
PubChem CID4155718
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC NameN-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C26H23N5O2S/c1-3-22(25(32)27-18-12-9-13-19(16-18)33-2)34-26-28-21-15-8-7-14-20(21)24-29-23(30-31(24)26)17-10-5-4-6-11-17/h4-16,22H,3H2,1-2H3,(H,27,32)
InChIKeyTYTCOPQPDHNEBX-UHFFFAOYSA-N
XLogP5.46
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide (CID 4155718) is N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide is CCC(Sc1nc2ccccc2c2nc(-c3ccccc3)nn12)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide?
The InChIKey is TYTCOPQPDHNEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-3-22(25(32)27-18-12-9-13-19(16-18)33-2)34-26-28-21-15-8-7-14-20(21)24-29-23(30-31(24)26)17-10-5-4-6-11-17/h4-16,22H,3H2,1-2H3,(H,27,32).
What are the key properties of N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide?
N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide has a molecular weight of 469.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]butanamide is sourced from PubChem (CID 4155718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).